3-methoxy-5-(thiophen-2-ylsulfanylmethyl)aniline

C12H13NOS2 — CID 81149924

IUPAC3-methoxy-5-(thiophen-2-ylsulfanylmethyl)aniline
SMILESCOc1cc(N)cc(CSc2cccs2)c1
InChIInChI=1S/C12H13NOS2/c1-14-11-6-9(5-10(13)7-11)8-16-12-3-2-4-15-12/h2-7H,8,13H2,1H3
InChIKeyIOMJNYUUXWQTAR-UHFFFAOYSA-N
MW251.38 g/mol
LogP3.63
Rot. Bonds4

About 3-methoxy-5-(thiophen-2-ylsulfanylmethyl)aniline

3-methoxy-5-(thiophen-2-ylsulfanylmethyl)aniline (PubChem CID 81149924) has the molecular formula C12H13NOS2 and a molecular weight of 251.38 g/mol. Its IUPAC name is 3-methoxy-5-(thiophen-2-ylsulfanylmethyl)aniline.

Molecular Properties

Compound Name3-methoxy-5-(thiophen-2-ylsulfanylmethyl)aniline
PubChem CID81149924
Molecular FormulaC12H13NOS2
Molecular Weight251.38 g/mol
Exact Mass251.04
IUPAC Name3-methoxy-5-(thiophen-2-ylsulfanylmethyl)aniline
SMILESCOc1cc(N)cc(CSc2cccs2)c1
InChIInChI=1S/C12H13NOS2/c1-14-11-6-9(5-10(13)7-11)8-16-12-3-2-4-15-12/h2-7H,8,13H2,1H3
InChIKeyIOMJNYUUXWQTAR-UHFFFAOYSA-N
XLogP3.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.38
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-5-(phenylsulfanylmethyl)aniline
CID 81150568
3-[(3-chlorophenyl)sulfanylmethyl]-5-methoxyaniline
CID 81150434
7-methoxy-3-(thiophen-2-ylsulfanylmethyl)quinolin-2-amine
CID 62189597
3-[(4-methoxyphenyl)methylsulfanyl]-4-methyl-5-(thiophen-2-ylsulfanylmethyl)-1,2,4-triazole
CID 2820690
2-[(3-amino-5-methoxyphenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 81150072
3-methoxy-5-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]aniline
CID 81150503
2-[(5-bromo-2-methoxyphenyl)methylsulfanyl]thiophene
CID 55137803
3-(fluoromethyl)-5-methoxyaniline
CID 90226418
3-methoxy-5-(pentylsulfanylmethyl)aniline
CID 107748583
1-(2,4-dimethoxyphenyl)-2-thiophen-2-ylsulfanylethanamine
CID 64615696
2-(thiophen-2-ylsulfanylmethyl)aniline
CID 28602800
3-[(3-amino-5-methoxyphenyl)methylsulfanyl]propane-1,2-diol
CID 81154694

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-(thiophen-2-ylsulfanylmethyl)aniline?
The IUPAC name of 3-methoxy-5-(thiophen-2-ylsulfanylmethyl)aniline (CID 81149924) is 3-methoxy-5-(thiophen-2-ylsulfanylmethyl)aniline.
What is the SMILES notation for 3-methoxy-5-(thiophen-2-ylsulfanylmethyl)aniline?
The canonical SMILES for 3-methoxy-5-(thiophen-2-ylsulfanylmethyl)aniline is COc1cc(N)cc(CSc2cccs2)c1.
What is the InChIKey of 3-methoxy-5-(thiophen-2-ylsulfanylmethyl)aniline?
The InChIKey is IOMJNYUUXWQTAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS2/c1-14-11-6-9(5-10(13)7-11)8-16-12-3-2-4-15-12/h2-7H,8,13H2,1H3.
What are the key properties of 3-methoxy-5-(thiophen-2-ylsulfanylmethyl)aniline?
3-methoxy-5-(thiophen-2-ylsulfanylmethyl)aniline has a molecular weight of 251.38 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(thiophen-2-ylsulfanylmethyl)aniline is sourced from PubChem (CID 81149924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).